HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 14:30:22 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 02src413
Bond precision: C-C = 0.0052 A Wavelength=0.71073
Cell: a=11.8293(2) b=10.3312(2) c=21.6318(5)
alpha=90 beta=100.2030(10) gamma=90
Calculated Reported
Volume 2601.84(9) 2601.84(9)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C22 H32 N3 O7 P3 ?
Sum formula C22 H32 N3 O7 P3 C22 H32 N3 O7 P3
Mr 543.42 543.42
Dx,g cm-3 1.387 1.387
Z 4 4
Mu (mm-1) 0.275 0.275
F000 1144.0 1144.0
F000' 1145.72
h,k,lmax 15,13,28 15,13,28
Nref 5965 5841
Tmin,Tmax 0.936,0.981 0.932,0.981
Tmin' 0.931
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 27.47
R(reflections)= 0.0518( 4160) wR2(reflections)= 0.1525( 5841)
S = 1.000 Npar= 319

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.061 Additional refinement cycles may be required. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.06 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.98 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O5 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C22 H32 N3 O7 P3
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 12/04/2005; check.def file version of 22/03/2005
Datablock 02src413 - ellipsoid plot

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